عنوان

Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials

3642614787

9783642614781

b571803

Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials

[Book]

edited by Cesare Pisani.

Berlin, Heidelberg

Springer Berlin Heidelberg

1996

(vii, 328 pages)

Lecture notes in chemistry, 67.

Crystal Lattices and Crystal Symmetry --; The Language of Band Theory --; Ab-initio Approaches to the Quantum-Mechanical Treatment of Periodic Systems --; Reciprocal Space Integration and Special Point Techniques --; Numerical Integration in Density Functional Methods with Linear Combination of Atomic Orbitals --; Hartree-Fock Treatment of Spin-polarized Crystals --; The Quantum Theory of Periodic Systems on Modern Computers --; The CRYSTAL Code --; Description of an LAPW DF Program (Wien 95) --; A Pseudopotential Plane Waves Program (PWSCF) and some Case Studies --; Total Energy and Related Properties --; Lattice Dynamics and Thermodynamic Properties --; Loss of Symmetry in Crystals: Surfaces and Local Defects --; One-electron Density Matrix and Related Observables --; Macroscopic Dielectric Polarization: Hartree-Fock Theory --; The Hubbard Model and Superconductivity.

A number of general-purpose, reasonably accurate and well-tested ab-initio codes for crystals are discussed in this book. The aim is to expand competence of their application in material sciences and solid-state physics. The book addresses particularly readers with a general knowledge in quantum chemistry and intends to give a deeper insight into the special algorithms and computational techniques in ab-initio computer codes for crystals. Three different programs which are available to all interested potential users on request are presented.

Chemistry, Organic.

Chemistry.

Physical organic chemistry.

edited by Cesare Pisani.

Cesare Pisani

[Book]

Y